4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 499328
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(CN(C(=O)N2CCCCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)19-15-24(21(27)23-11-4-3-5-12-23)13-10-20(26)25(19)14-17-6-8-18(22)9-7-17/h6-9,16,19H,3-5,10-15H2,1-2H3
• InChIKey: QOLHFUGSQWKXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(piperidine-1-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(piperidin-1-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7363617
• LogD (pH = 7.4): 2.7363625
• Log P: 2.7363625
• Molar Refractivity: 103.5454 cm^3
• Polarizability: 39.71753 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.61
• LOG S: -5.02
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3